MeOCH2CO2 anion
- Formula: C3H5O3-
- Molecular weight: 89.0705
- IUPAC Standard InChI: InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
- IUPAC Standard InChIKey: RMIODHQZRUFFFF-UHFFFAOYSA-M
- CAS Registry Number: 20758-58-1
- Chemical structure:
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Reaction thermochemistry data
Go To: Top, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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Individual Reactions
( • 2
) +
= (
• 3
)
By formula: (C3H5O3- • 2H2O) + H2O = (C3H5O3- • 3H2O)
Bond type: Hydrogen bond (negative ion to hydride)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 11.8 ± 1.5 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 4.80 ± 0.30 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M |
( •
) +
= (
• 2
)
By formula: (C3H5O3- • H2O) + H2O = (C3H5O3- • 2H2O)
Bond type: Hydrogen bond (negative ion to hydride)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 13.1 ± 1.5 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 6.10 ± 0.30 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M |
+
= (
•
)
By formula: C3H5O3- + H2O = (C3H5O3- • H2O)
Bond type: Hydrogen bond (negative ion to hydride)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 15.6 ± 1.5 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 8.60 ± 0.30 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M |
+
=
By formula: C3H5O3- + H+ = C3H6O3
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 341.9 ± 2.1 | kcal/mol | G+TS | Caldwell, Renneboog, et al., 1989 | gas phase; B |
| ΔrH° | 342.6 ± 2.1 | kcal/mol | G+TS | Taft and Topsom, 1987 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 335.3 ± 2.0 | kcal/mol | IMRE | Caldwell, Renneboog, et al., 1989 | gas phase; B |
| ΔrG° | 336.0 ± 2.0 | kcal/mol | IMRE | Taft and Topsom, 1987 | gas phase; B |
Gas phase ion energetics data
Go To: Top, Reaction thermochemistry data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: John E. Bartmess
Electron affinity of neutral species
| EAneutral (eV) | Method | Reference | Comment |
|---|---|---|---|
| 3.67 ± 0.16 | D-EA | Caldwell, Renneboog, et al., 1989 |
Protonation reactions
+
=
By formula: C3H5O3- + H+ = C3H6O3
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 341.9 ± 2.1 | kcal/mol | G+TS | Caldwell, Renneboog, et al., 1989 | gas phase |
| ΔrH° | 342.6 ± 2.1 | kcal/mol | G+TS | Taft and Topsom, 1987 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 335.3 ± 2.0 | kcal/mol | IMRE | Caldwell, Renneboog, et al., 1989 | gas phase |
| ΔrG° | 336.0 ± 2.0 | kcal/mol | IMRE | Taft and Topsom, 1987 | gas phase |
References
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Blades, Klassen, et al., 1995
Blades, A.T.; Klassen, J.S.; Kebarle, P.,
Free Energies of Hydration in the Gas Phase on the Anions of Some Oxo Acids of C, N, S, P, Cl and I,
J. Am. Chem. Soc., 1995, 117, 42, 10563, https://doi.org/10.1021/ja00147a019
. [all data]
Caldwell, Renneboog, et al., 1989
Caldwell, G.; Renneboog, R.; Kebarle, P.,
Gas Phase Acidities of Aliphatic Carboxylic Acids, Based on Measurements of Proton Transfer Equilibria,
Can. J. Chem., 1989, 67, 4, 661, https://doi.org/10.1139/v89-092
. [all data]
Taft and Topsom, 1987
Taft, R.W.; Topsom, R.D.,
The Nature and Analysis of Substituent Effects,
Prog. Phys. Org. Chem., 1987, 16, 1. [all data]
Notes
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
EAneutral Electron affinity of neutral species ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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